N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide

C22H29N5O2 — CID 170503896

IUPACN-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(C[C@H]1CC[C@@H](CNC(=O)c2ccc3nc[nH]c3c2)N1CC1CC1)NC1CC1
InChIInChI=1S/C22H29N5O2/c28-21(26-16-4-5-16)10-17-6-7-18(27(17)12-14-1-2-14)11-23-22(29)15-3-8-19-20(9-15)25-13-24-19/h3,8-9,13-14,16-18H,1-2,4-7,10-12H2,(H,23,29)(H,24,25)(H,26,28)/t17-,18+/m1/s1
InChIKeyCFQOCMKTXBADTM-MSOLQXFVSA-N
MW395.51 g/mol
LogP2.20
Rot. Bonds8

About N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide

N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 170503896) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide
PubChem CID170503896
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(C[C@H]1CC[C@@H](CNC(=O)c2ccc3nc[nH]c3c2)N1CC1CC1)NC1CC1
InChIInChI=1S/C22H29N5O2/c28-21(26-16-4-5-16)10-17-6-7-18(27(17)12-14-1-2-14)11-23-22(29)15-3-8-19-20(9-15)25-13-24-19/h3,8-9,13-14,16-18H,1-2,4-7,10-12H2,(H,23,29)(H,24,25)(H,26,28)/t17-,18+/m1/s1
InChIKeyCFQOCMKTXBADTM-MSOLQXFVSA-N
XLogP2.20
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid
CID 166614945
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(oxan-4-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrrole-2-carboxamide
CID 171389752
N-[[(2S,5R)-5-[2-(cyclobutylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]naphthalene-1-carboxamide
CID 171386076
N-[(1-ethylpyrrolidin-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 43403017
N-cycloheptyl-3H-benzimidazole-5-carboxamide
CID 27646859
N-[2-(4-hydroxycyclohexyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 162475309
N-(3-aminocyclobutyl)-3H-benzimidazole-5-carboxamide
CID 43594956
N-(3-methylcyclopentyl)-3H-benzimidazole-5-carboxamide
CID 114549479
N-[(2-methylcyclopentyl)methyl]-3H-benzimidazole-5-carboxamide
CID 107420236
N-[1-(2-hydroxyethyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 162475306
N-[1-(propylcarbamoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 110821957
2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 171388558

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide (CID 170503896) is N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide is O=C(C[C@H]1CC[C@@H](CNC(=O)c2ccc3nc[nH]c3c2)N1CC1CC1)NC1CC1.
What is the InChIKey of N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is CFQOCMKTXBADTM-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H29N5O2/c28-21(26-16-4-5-16)10-17-6-7-18(27(17)12-14-1-2-14)11-23-22(29)15-3-8-19-20(9-15)25-13-24-19/h3,8-9,13-14,16-18H,1-2,4-7,10-12H2,(H,23,29)(H,24,25)(H,26,28)/t17-,18+/m1/s1.
What are the key properties of N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide?
N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-5-[2-(cyclopropylamino)-2-oxoethyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 170503896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).